(4-benzyloxy)-2-phenylethylisocyanate | 204854-97-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (4-benzyloxy)-2-phenylethylisocyanate
• 英文别名: 1-(2-Isocyanatoethyl)-4-phenylmethoxybenzene
• CAS: 204854-97-7
• 化学式: C₁₆H₁₅NO₂
• 分子量: 253.301
• InChiKey: KWLKLDCYDIXCRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (4-benzyloxy)-2-phenylethylisocyanate 、 环戊胺 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-(4-(benzyloxy)phenethyl)-3-cyclopentylpyrimidine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  N,N'-二取代嘧啶三酮作为帕金森病 CaV1.3 钙通道选择性拮抗剂的构效关系

  摘要：

  Ca V 1.3 L 型钙通道 (LTCC) 已成为帕金森病的潜在靶标，因为钙离子通过该通道流入与线粒体氧化应激的产生有关，从而导致多巴胺能神经元中的细胞死亡。选择性抑制 Ca V 1.3 对其他 LTCC 同种型，尤其是 Ca V 1.2，对于最大限度地减少潜在副作用至关重要。我们最近将嘧啶三酮 (PYT) 鉴定为 Ca V 1.3 选择性支架；在这里，我们报告了 PYTs 与 Ca V 1.3 和 Ca V 1.2 LTCC的构效关系。通过改变 PYT 的环戊基和芳烷基上的取代基，SAR 研究允许表征 CaV 1.3 和 Ca V 1.2 LTCC 结合位点。SAR 还确定了四个重要的部分，它们保留了选择性或增强了结合亲和力。我们的研究代表了 Ca V 1.3 和 Ca V 1.2 LTCC中 PYT 的 SAR 的显着增强，并突出了该系列化合物用于药物开发的先导优化和多样化方面的一些进展。

  DOI：

  10.1021/jm4005048

文献信息

• POLYROTAXANE, PRODUCTION METHOD THEREFOR, AND OPTICAL COMPOSITION CONTAINING SAID POLYROTAXANE
  申请人：Tokuyama Corporation

  公开号：EP3345954A1

  公开（公告）日：2018-07-11

  The present invention provides an optical composition from which an optical article having reduced poor appearance such as cloudiness and optical strain during lens base material production can be obtained, and when a photochromic compound is added, a photochromic cured body having excellent photochromism and mechanical strength can also be formed, and a polyrotaxane used therefor. The polyrotaxane has a composite molecular structure formed of an axle molecule and a plurality of cyclic molecules clathrating the axle molecule, satisfying at least one of (X) and (Y). (X): A side chain having a secondary or tertiary hydroxyl group is introduced into at least part of the cyclic molecule of the polyrotaxane. (Y): A side chain having a group represented by -A (A is an organic group, and contains at least one hydroxyl group) is introduced into at least part of the cyclic molecule of the polyrotaxane, and a pKa of the hydroxyl group of the compound represented by H-A is 6 or more and less than 14.

  本发明提供了一种光学组合物，通过该光学组合物可以获得在镜片基底材料生产过程中减少外观不良（如浑浊和光学应变）的光学产品，并且在添加光致变色化合物时，还可以形成具有优异光致变色性和机械强度的光致变色固化体，以及用于该固化体的聚罗他赛烷。该聚罗他赛烷具有复合分子结构，由一个轴分子和多个包覆轴分子的环状分子组成，至少满足（X）和（Y）中的一项。(X):在聚龙齿杉烷环状分子的至少一部分中引入具有仲羟基或叔羟基的侧链。(Y):将具有-A（A 为有机基团，且至少含有一个羟基）代表的基团的侧链引入聚罗他赛的环状分子的至少一部分，且 H-A 代表的化合物的羟基的 pKa 为 6 或以上且小于 14。
• LABELLED ELASTASE INHIBITORS
  申请人：AMERSHAM INTERNATIONAL plc

  公开号：EP0927049A2

  公开（公告）日：1999-07-07
• Polyrotaxane, Production Method Therefor, and Optical Composition Containing said Polyrotaxane
  申请人：Tokuyama Corporation

  公开号：US20180312643A1

  公开（公告）日：2018-11-01

  The present invention provides an optical composition from which an optical article having reduced poor appearance such as cloudiness and optical strain during lens base material production can be obtained, and when a photochromic compound is added, a photochromic cured body having excellent photochromism and mechanical strength can also be formed, and a polyrotaxane used therefor. The polyrotaxane has a composite molecular structure formed of an axle molecule and a plurality of cyclic molecules clathrating the axle molecule, satisfying at least one of (X) and (Y). (X): A side chain having a secondary or tertiary hydroxyl group is introduced into at least part of the cyclic molecule of the polyrotaxane. (Y): A side chain having a group represented by -A (A is an organic group, and contains at least one hydroxyl group) is introduced into at least part of the cyclic molecule of the polyrotaxane, and a pKa of the hydroxyl group of the compound represented by H-A is 6 or more and less than 14.
• US6375926B1
  申请人：——

  公开号：US6375926B1

  公开（公告）日：2002-04-23
• [EN] LABELLED ELASTASE INHIBITORS<br/>[FR] INHIBITEURS D'ELASTASE MARQUES
  申请人：——

  公开号：WO1998010800A2

  公开（公告）日：1998-03-19

  [EN] A human leucocyte elastase (HLE) inhibitor labelled with a detector moiety where the inhibitor is synthetic and has a molecular weight of less than 2000, is useful for the diagnostic imaging of sites of inflammation or infection in vivo, for labelling leucocytes in vitro, or for radiotherapy of arthritis. The HLE inhibitor is preferably a beta -lactam or an azetidinone.
  [FR] Inhibiteur d'élastase de leucocytes humains (HLE) marqué à l'aide d'une fraction de détection, qui est synthétique et possède un poids moléculaire inférieur à 2000. Ledit inhibiteur est utile pour l'imagerie diagnostique de sites d'inflammation ou d'infection in vivo, pour marquer des leucocytes in vitro ou pour la radiothérapie de l'arthrite. Ledit inhibiteur de HLE est de préférence un beta -lactame ou une azétidinone.